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Volumn 108, Issue 7, 2004, Pages 2464-2469

Electronic g-tensors of semiquinones in photosynthetic reaction centers. A density functional study

Author keywords

[No Author keywords available]

Indexed keywords

COMPOSITION EFFECTS; CRYSTALLOGRAPHY; ELECTRON SPIN RESONANCE SPECTROSCOPY; HYDROGEN BONDS; MOLECULAR STRUCTURE; NEGATIVE IONS; PHOTOSYNTHESIS; POLARIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

EID: 1442263786     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036322h     Document Type: Article
Times cited : (25)

References (46)
  • 2
    • 0039177846 scopus 로고
    • Berliner, L. J., Reuben, J., Eds.; Plenum Press: New York
    • Möbius, K. Biological Magnetic Resonance; Berliner, L. J., Reuben, J., Eds.; Plenum Press: New York, 1993; Vol. 13, pp 253-274.
    • (1993) Biological Magnetic Resonance , vol.13 , pp. 253-274
    • Möbius, K.1
  • 3
    • 0001209778 scopus 로고    scopus 로고
    • Warren, W., Ed.; Academic Press: New York
    • Prisner, T. F. Advances in Magnetic and Optical Resonance; Warren, W., Ed.; Academic Press: New York, 1997; Vol. 20, pp 245-299 and references therein.
    • (1997) Advances in Magnetic and Optical Resonance , vol.20 , pp. 245-299
    • Prisner, T.F.1
  • 24
    • 1442354490 scopus 로고    scopus 로고
    • note
    • See results quoted in ref 3a.
  • 34
    • 85086492530 scopus 로고    scopus 로고
    • note
    • •- and the SIG fragment provided somewhat different hydrogen bond lengths: 2.26 (Ser L223), 2.03 (Ile L224), and 2.47 Å (Gly L225). However, computed g-tensor components for this structure differed by less than 20 ppm.
  • 41
    • 0003096451 scopus 로고    scopus 로고
    • note
    • Similar results have also been obtained for most other main group radicals (see refs 15 and 31), and also in uncoupled DFT calculations of NMR chemical shifts for main group systems with multiple bonds (cf.: Bühl, M.; Kaupp, M.; Malkin, V. G.; Malkina, O. L. J. Comput. Chem. 1999, 20, 91, and references therein). The overestimate of the most "paramagnetic" component of the tensors by uncoupled DFT calculations appears in all cases to be related to the fact that these large components tend to be dominated by one specific low-energy excitation in the second-order perturbation expression. As the corresponding energy denominator is underestimated by gradient-corrected functionals, the observed overestimation of the tensor component arises. As the "smaller" components are not so much dependent on one excitation but feature contributions from several couplings with larger energy denominators, they tend to be less sensitive to these deficiencies of the currently available functionals.
    • (1999) J. Comput. Chem. , vol.20 , pp. 91
    • Bühl, M.1    Kaupp, M.2    Malkin, V.G.3    Malkina, O.L.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.